5-[[4,6-bis[5-(methoxyamino)-5-oxopentoxy]-1,3,5-triazin-2-yl]oxy]-N-methoxypentanamide

C21H36N6O9 — CID 90074306

IUPAC5-[[4,6-bis[5-(methoxyamino)-5-oxopentoxy]-1,3,5-triazin-2-yl]oxy]-N-methoxypentanamide
SMILESCONC(=O)CCCCOc1nc(OCCCCC(=O)NOC)nc(OCCCCC(=O)NOC)n1
InChIInChI=1S/C21H36N6O9/c1-31-25-16(28)10-4-7-13-34-19-22-20(35-14-8-5-11-17(29)26-32-2)24-21(23-19)36-15-9-6-12-18(30)27-33-3/h4-15H2,1-3H3,(H,25,28)(H,26,29)(H,27,30)
InChIKeyOUYDMFIFLWUGLF-UHFFFAOYSA-N
MW516.55 g/mol
LogP0.55
Rot. Bonds21

About 5-[[4,6-bis[5-(methoxyamino)-5-oxopentoxy]-1,3,5-triazin-2-yl]oxy]-N-methoxypentanamide

5-[[4,6-bis[5-(methoxyamino)-5-oxopentoxy]-1,3,5-triazin-2-yl]oxy]-N-methoxypentanamide (PubChem CID 90074306) has the molecular formula C21H36N6O9 and a molecular weight of 516.55 g/mol. Its IUPAC name is 5-[[4,6-bis[5-(methoxyamino)-5-oxopentoxy]-1,3,5-triazin-2-yl]oxy]-N-methoxypentanamide.

Molecular Properties

Compound Name5-[[4,6-bis[5-(methoxyamino)-5-oxopentoxy]-1,3,5-triazin-2-yl]oxy]-N-methoxypentanamide
PubChem CID90074306
Molecular FormulaC21H36N6O9
Molecular Weight516.55 g/mol
Exact Mass516.25
IUPAC Name5-[[4,6-bis[5-(methoxyamino)-5-oxopentoxy]-1,3,5-triazin-2-yl]oxy]-N-methoxypentanamide
SMILESCONC(=O)CCCCOc1nc(OCCCCC(=O)NOC)nc(OCCCCC(=O)NOC)n1
InChIInChI=1S/C21H36N6O9/c1-31-25-16(28)10-4-7-13-34-19-22-20(35-14-8-5-11-17(29)26-32-2)24-21(23-19)36-15-9-6-12-18(30)27-33-3/h4-15H2,1-3H3,(H,25,28)(H,26,29)(H,27,30)
InChIKeyOUYDMFIFLWUGLF-UHFFFAOYSA-N
XLogP0.55
TPSA181.35 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.55
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[4,6-bis[5-(methoxyamino)-5-oxopentoxy]-1,3,5-triazin-2-yl]oxy]-N-methoxypentanamide?
The IUPAC name of 5-[[4,6-bis[5-(methoxyamino)-5-oxopentoxy]-1,3,5-triazin-2-yl]oxy]-N-methoxypentanamide (CID 90074306) is 5-[[4,6-bis[5-(methoxyamino)-5-oxopentoxy]-1,3,5-triazin-2-yl]oxy]-N-methoxypentanamide.
What is the SMILES notation for 5-[[4,6-bis[5-(methoxyamino)-5-oxopentoxy]-1,3,5-triazin-2-yl]oxy]-N-methoxypentanamide?
The canonical SMILES for 5-[[4,6-bis[5-(methoxyamino)-5-oxopentoxy]-1,3,5-triazin-2-yl]oxy]-N-methoxypentanamide is CONC(=O)CCCCOc1nc(OCCCCC(=O)NOC)nc(OCCCCC(=O)NOC)n1.
What is the InChIKey of 5-[[4,6-bis[5-(methoxyamino)-5-oxopentoxy]-1,3,5-triazin-2-yl]oxy]-N-methoxypentanamide?
The InChIKey is OUYDMFIFLWUGLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N6O9/c1-31-25-16(28)10-4-7-13-34-19-22-20(35-14-8-5-11-17(29)26-32-2)24-21(23-19)36-15-9-6-12-18(30)27-33-3/h4-15H2,1-3H3,(H,25,28)(H,26,29)(H,27,30).
What are the key properties of 5-[[4,6-bis[5-(methoxyamino)-5-oxopentoxy]-1,3,5-triazin-2-yl]oxy]-N-methoxypentanamide?
5-[[4,6-bis[5-(methoxyamino)-5-oxopentoxy]-1,3,5-triazin-2-yl]oxy]-N-methoxypentanamide has a molecular weight of 516.55 g/mol, XLogP of 0.55, 21 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4,6-bis[5-(methoxyamino)-5-oxopentoxy]-1,3,5-triazin-2-yl]oxy]-N-methoxypentanamide is sourced from PubChem (CID 90074306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).